(2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol

C25H26N2O4 — CID 1090499

IUPAC(2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol
SMILESCOc1cc(OC)cc(OC[C@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C25H26N2O4/c1-29-20-13-21(30-2)15-22(14-20)31-17-19(28)16-27-24-11-7-6-10-23(24)26-25(27)12-18-8-4-3-5-9-18/h3-11,13-15,19,28H,12,16-17H2,1-2H3/t19-/m1/s1
InChIKeyAMRZNRSUFAYXPW-LJQANCHMSA-N
MW418.49 g/mol
LogP4.08
Rot. Bonds9

About (2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol

(2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol (PubChem CID 1090499) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol
PubChem CID1090499
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol
SMILESCOc1cc(OC)cc(OC[C@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C25H26N2O4/c1-29-20-13-21(30-2)15-22(14-20)31-17-19(28)16-27-24-11-7-6-10-23(24)26-25(27)12-18-8-4-3-5-9-18/h3-11,13-15,19,28H,12,16-17H2,1-2H3/t19-/m1/s1
InChIKeyAMRZNRSUFAYXPW-LJQANCHMSA-N
XLogP4.08
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-benzylbenzimidazol-1-yl)-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 156620662
1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride
CID 172933757
1-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 43841729
1-(4-methoxyphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933925
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501262
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol
CID 51465176
(2R)-1-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 92727554
1-(2-benzylbenzimidazol-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol
CID 156620660
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol
CID 26741924
1-(2-benzylbenzimidazol-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 156620668
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 1186414
1-(2,6-dimethoxyphenoxy)-3-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620613

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol (CID 1090499) is (2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol is COc1cc(OC)cc(OC[C@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)c1.
What is the InChIKey of (2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol?
The InChIKey is AMRZNRSUFAYXPW-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-29-20-13-21(30-2)15-22(14-20)31-17-19(28)16-27-24-11-7-6-10-23(24)26-25(27)12-18-8-4-3-5-9-18/h3-11,13-15,19,28H,12,16-17H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol?
(2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol has a molecular weight of 418.49 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 1090499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).